Molecule Type | heteromolecule |
Residue Name (RNME) | Z62S |
Formula | C30H38O11 |
IUPAC InChI Key | PPAHOPRQRIACCP-FEAUTOMSSA-N |
IUPAC InChI | InChI=1S/C30H38O11/c1-13-9-27(10-14(2)24(34)40-27)41-29-16(13)6-21-30(29,38-21)23-17(36-15(3)31)7-18-25(4,5)37-20-8-22(33)39-28(18,20)12-26(23,35)11-19(29)32/h10,13,16-21,23,32,35H,6-9,11-12H2,1-5H3/t13-,16-,17-,18+,19+,20-,21+,23-,26+,27-,28-,29-,30-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3[C@]2(C[C@@]2([C@@H]1[C@]14O[C@H]1C[C@H]1[C@]4([C@H](C2)O)O[C@@]2(C=C(C(=O)O2)C)C[C@H]1C)O)OC(=O)C3 |
Number of atoms | 79 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1640302 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:03:23 (hh:mm:ss) |
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